2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid

C11H19NO5S — CID 104517504

IUPAC2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H19NO5S/c1-2-6-12(8-10(13)14)11(15)9-5-3-4-7-18(9,16)17/h9H,2-8H2,1H3,(H,13,14)
InChIKeyGBAXDVVWOLAFGB-UHFFFAOYSA-N
MW277.34 g/mol
LogP0.28
Rot. Bonds5

About 2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid

2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid (PubChem CID 104517504) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid
PubChem CID104517504
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Name2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)C1CCCCS1(=O)=O
InChIInChI=1S/C11H19NO5S/c1-2-6-12(8-10(13)14)11(15)9-5-3-4-7-18(9,16)17/h9H,2-8H2,1H3,(H,13,14)
InChIKeyGBAXDVVWOLAFGB-UHFFFAOYSA-N
XLogP0.28
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiane-2-carbonyl)-methylamino]acetic acid
CID 104517408
N-(2-amino-2-hydroxyiminoethyl)-1,1-dioxo-N-propylthiane-2-carboxamide
CID 104521777
2-[cyclopentanecarbonyl(propyl)amino]acetic acid
CID 61011527
N-(2-chloroethyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104522236
3-[(1,1-dioxothiane-2-carbonyl)-ethylamino]butanoic acid
CID 104517569
3-[(1,1-dioxothiane-2-carbonyl)-propan-2-ylamino]propanoic acid
CID 113421832
N-(2-bromoethyl)-N-methyl-1,1-dioxothiane-2-carboxamide
CID 104522278
N-(3-amino-2,2-dimethylpropyl)-N-ethyl-1,1-dioxothiane-2-carboxamide
CID 104520788
1-(1,1-dioxothian-2-yl)hexan-1-one
CID 114967006
2-[propyl-[(2R)-pyrrolidine-2-carbonyl]amino]acetic acid
CID 103869567
4-[benzyl-(1,1-dioxothiane-2-carbonyl)amino]butanoic acid
CID 120536394
2-[[2,2-di(cyclobutyl)acetyl]-propylamino]acetic acid
CID 112744942

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid?
The IUPAC name of 2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid (CID 104517504) is 2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)C1CCCCS1(=O)=O.
What is the InChIKey of 2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid?
The InChIKey is GBAXDVVWOLAFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-2-6-12(8-10(13)14)11(15)9-5-3-4-7-18(9,16)17/h9H,2-8H2,1H3,(H,13,14).
What are the key properties of 2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid?
2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid has a molecular weight of 277.34 g/mol, XLogP of 0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiane-2-carbonyl)-propylamino]acetic acid is sourced from PubChem (CID 104517504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).